GENERAL INFO

Title: 000148716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 Cl 1 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.735571378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1527 -1.3123 0.7184 3.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0438 -41.4022 -44.3412 0.7478 4.4918 1.5648

JOB |

Energies

Energy Value Units
SCF Done: -708.735551882 Eh
Zero-point correction 0.114067 Eh
Thermal correction to Energy 0.121882 Eh
Thermal correction to Enthalpy 0.122826 Eh
Thermal correction to Gibbs Free Energy 0.081787 Eh
Sum of electronic and zero-point Energies -708.621485 Eh
Sum of electronic and thermal Energies -708.613670 Eh
Sum of electronic and thermal Enthalpies -708.612726 Eh
Sum of electronic and thermal Free Energies -708.653765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3756 -0.8374 0.2874 3.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7427 -42.8095 -43.1244 1.2402 -4.5291 1.2705

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